2-[(8S)-8-(4-fluorophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide

C29H22FN3O5S2 — CID 16634515

About 2-[(8S)-8-(4-fluorophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide

2-[(8S)-8-(4-fluorophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide (PubChem CID 16634515) has the molecular formula C29H22FN3O5S2 and a molecular weight of 575.64 g/mol. Its IUPAC name is 2-[(8S)-8-(4-fluorophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(8S)-8-(4-fluorophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide
• PubChem CID: 16634515
• Molecular Formula: C29H22FN3O5S2
• Molecular Weight: 575.64 g/mol
• Exact Mass: 575.10
• IUPAC Name: 2-[(8S)-8-(4-fluorophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide
• SMILES: Cc1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)Nc4ccc(O)cc4)[C@H](c4ccc(F)cc4)C3C2=O)cc1
• InChI: InChI=1S/C29H22FN3O5S2/c1-15-2-10-19(11-3-15)33-26(36)23-22(16-4-6-17(30)7-5-16)25-28(39-24(23)27(33)37)32(29(38)40-25)14-21(35)31-18-8-12-20(34)13-9-18/h2-13,22-24,34H,14H2,1H3,(H,31,35)/t22-,23?,24?/m1/s1
• InChIKey: GKUWMNFMBNFKGG-ZKMFCFPVSA-N
• XLogP: 4.50
• TPSA: 108.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.64
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(8S)-8-(4-fluorophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide?

The IUPAC name of 2-[(8S)-8-(4-fluorophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide (CID 16634515) is 2-[(8S)-8-(4-fluorophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide.

What is the SMILES notation for 2-[(8S)-8-(4-fluorophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide?

The canonical SMILES for 2-[(8S)-8-(4-fluorophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide is Cc1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)Nc4ccc(O)cc4)[C@H](c4ccc(F)cc4)C3C2=O)cc1.

What is the InChIKey of 2-[(8S)-8-(4-fluorophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide?

The InChIKey is GKUWMNFMBNFKGG-ZKMFCFPVSA-N. The full InChI is InChI=1S/C29H22FN3O5S2/c1-15-2-10-19(11-3-15)33-26(36)23-22(16-4-6-17(30)7-5-16)25-28(39-24(23)27(33)37)32(29(38)40-25)14-21(35)31-18-8-12-20(34)13-9-18/h2-13,22-24,34H,14H2,1H3,(H,31,35)/t22-,23?,24?/m1/s1.

What are the key properties of 2-[(8S)-8-(4-fluorophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide?

2-[(8S)-8-(4-fluorophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide has a molecular weight of 575.64 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8S)-8-(4-fluorophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide is sourced from PubChem (CID 16634515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).